Information card for 2011867

1:2 Complexes of chloranilic acid with pyrazole and imidazole, and the acetonitrile solvate of a 1:1 complex with imidazole

Authors of publication

Ishida, Hiroyuki; Kashino, Setsuo

Journal of publication

Acta Crystallographica Section C

Year of publication

2001

Journal volume

57

Journal issue

4

Pages of publication

476 - 479

a

9.3895 ± 0.0019 Å

b

9.628 ± 0.002 Å

c

8.214 ± 0.002 Å

α

95.86 ± 0.02°

β

99.82 ± 0.02°

γ

111.156 ± 0.016°

Cell volume

671.5 ± 0.3 Å3

Cell temperature

297 K

Ambient diffraction temperature

297 K

Number of distinct elements

5

Hermann-Mauguin symmetry space group

P -1

Hall symmetry space group

-P 1

Residual factor for all reflections

0.062

Residual factor for observed reflections

0.052

Weighted residual factors for all reflections

0.069

Weighted residual factors for all reflections included in the refinement

0.063

Goodness-of-fit parameter for all reflections

1.37

Goodness-of-fit parameter for observed reflections

1.37

Diffraction radiation wavelength

0.71073 Å

Diffraction radiation type

MoKα

Has coordinates

Yes

Has disorder

No

Has Fobs

No

Version history

Revision

Date

Message

Files

130086 (current)

2015-01-23

cod/ (robertas@burundukas)

The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place).

The problem was that the reprocessed files from IUCr, although weremore complete, "resurrected" data errors that were corrected in theprevious recisions. The additional data that have been extractedduring the reprocessing will have to be merged without overwriting theexisting values in COD files, except some explicit and controlledcases (such as publication titles and chemical names).

cod/cif/Changing all _chemical_formula_sum values, were necessary, to conformIUCr recommended syntax and sorting order. After this operation, itwill be easier to search for structures using the_chemical_formula_sum values.

Only those files and thos lines that really needed to be changed werechanged; otehrwise the CIFs were not reformatted.

The procedure was as follows:

first, all files were passed through a 'cif_filter--parse-formula-sum' command, and the lines containing_cif_formula_sum matching tags were extracted. The extracted tags were"spliced" into the CIF files using the ./bin/{un,}grepciftag commandsand awk to filter out old tags and add new tags in their place; thereplacement was only done if the new tags contained "_cod_" tags('grep -q _cod_ tmp-$$'), indicating that cif_filter has altered theformula, or the original file did not contain the_chemical_formula_sum tag ('! grep -q _chemical_formula_sum X'),indicating that cif_filter has guessed the chemical_formula_sum fromthe file (which should not have happened, actually). If the file wasdifferent, disregarding spaces, from the original one ('if ! diff -wbX tmp2-$$'), the original was replaced by the new file, to becommitted to the repository.